Molecule card · MolClass #20430

1959

1959: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 20430
InChIKey: PIFJHAXQZFBLCQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)NC(Cc1ccc(cc1)NC(=N)N)P(=O)(Oc2ccccc2)Oc3ccccc3
Standard InChI: InChI=1S/C24H27N4O5P/c1-2-31-24(29)28-22(17-18-13-15-19(16-14-18)27-23(25)26)34(30,32-20-9-5-3-6-10-20)33-21-11-7-4-8-12-21/h3-16,22H,2,17H2,1H3,(H,28,29)(H4,25,26,27)
Stored Murcko scaffold: O(c1ccccc1)P(Oc2ccccc2)CCc3ccccc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

1949#20420
1953#20424
3102#21520
3113#21531
4583#22923

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.557; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1959